N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 397970
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(Cc2cnc(nc2)CC)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-18-20-11-16(12-21-18)14-23-9-8-15(13-23)10-22-19(24)17-6-4-3-5-7-17/h11-12,15,17H,2-10,13-14H2,1H3,(H,22,24)
• InChIKey: JSGUAIJPUYONGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11585334
• LogD (pH = 7.4): 1.6454759
• Log P: 2.2766042
• 摩尔折射率: 96.6623 cm^3
• 极化性: 37.358486 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6